Chemical Components in the PDB

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MB9 : Summary

Code

MB9

One-letter code

X

Molecule name

(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
OpenEye OEToolkits 1.5.0 (4R)-7-chloro-9-methyl-1-oxo-spiro[2,4-dihydropyrido[5,4-b]indole-3,4'-piperidine]-4-carbonitrile

Formula

C17 H17 Cl N4 O

Formal charge

0

Molecular weight

328.796 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc4ccc3c(n(c2C(=O)NC1(CCNCC1)C(C#N)c23)C)c4
SMILES CACTVS 3.341 Cn1c2cc(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13
SMILES OpenEye OEToolkits 1.5.0 Cn1c2cc(ccc2c3c1C(=O)NC4(C3C#N)CCNCC4)Cl
Canonical SMILES CACTVS 3.341 Cn1c2cc(Cl)ccc2c3[C@@H](C#N)C4(CCNCC4)NC(=O)c13
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1c2cc(ccc2c3c1C(=O)NC4([C@@H]3C#N)CCNCC4)Cl

IUPAC InChI

InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1

IUPAC InChI key

LPFQFJAOMCGYCP-GFCCVEGCSA-N
MB9

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned